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14i

E3L067376
Internal ID: LIG001946
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001946/LIG001946.sdf
Basic Properties
Compound ID
E3L067376
Internal ID
LIG001946
Molecular formula
C12H12N2O4S
Molecular weight
280.305000
Exact mass
280.051778
XLogP
1.7397
TPSA
89.3100
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
Ki unknown 3400.00000000 nM
1 activity record(s) imported
InChIKey
ZJHBTYOIMUAONL-UHFFFAOYSA-N
SMILES
O=C1CCC(CSc2ccccc2[N+](=O)[O-])C(=O)N1
Aliases
14i (preferred) BDBM50625127 (source_id) MolGlueDB:940 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50625127 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB940 Open -
BindingDB BDBM50625127 Open - 10.1016/j.ejmech.2022.114990 PMID: 36476642
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50625127 BDBM50625127 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(CSc2ccccc2[N+](=O)[O-])C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001946/LIG001946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001946/LIG001946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001946/LIG001946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001946/LIG001946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001946/LIG001946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50625127 Ki 3400 nM Low DOI: 10.1016/j.ejmech.2022.114990
PMID: 36476642 		1